N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benza
Thuốc Gốc
Small Molecule
CTHH: C19H20N7O8
PTK: 474.4042
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H20N7O8
Phân tử khối
474.4042
Monoisotopic mass
474.137335651
InChI
InChI=1S/C19H20N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H,32,33)(H2,20,22,23)/b2-1+/t11-,14-,15+,19+/m0/s1
InChI Key
InChIKey=QMADSMUMXWKIMS-PINBASSTSA-N
IUPAC Name
(3-{[(2E)-3-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]carbamoyl}-4,5-dihydroxyphenyl)(hydroxy)nitroso
Traditional IUPAC Name
3-{[(2E)-3-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]carbamoyl}-4,5-dihydroxyphenyl(hydroxy)nitroso
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](\C=C\CNC(=O)C2=CC(=CC(O)=C2O)[N](O)=O)[C@H](O)[C@H]1O
Độ hòa tan
9.97e-01 g/l
logP
1.98
logS
-2.7
pKa (strongest acidic)
8.01
pKa (Strongest Basic)
4.99
PSA
245.38 Å2
Refractivity
116.69 m3·mol-1
Polarizability
45.12 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
0
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Substance
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